Vibrational Frequencies calculated at M06-2X/aug-cc-pVTZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A |
3806 |
3638 |
41.40 |
|
|
|
2 |
A |
1095 |
1047 |
95.82 |
|
|
|
3 |
A |
1018 |
973 |
55.27 |
|
|
|
4 |
A |
763 |
729 |
76.94 |
|
|
|
5 |
A |
384 |
367 |
76.35 |
|
|
|
6 |
A |
342 |
327 |
9.83 |
|
|
|
7 |
A |
282 |
269 |
3.52 |
|
|
|
8 |
A |
186 |
178 |
84.29 |
|
|
|
9 |
B |
3802 |
3634 |
302.51 |
|
|
|
10 |
B |
1148 |
1097 |
164.49 |
|
|
|
11 |
B |
1077 |
1030 |
79.09 |
|
|
|
12 |
B |
769 |
735 |
160.13 |
|
|
|
13 |
B |
387 |
369 |
80.80 |
|
|
|
14 |
B |
355 |
339 |
37.45 |
|
|
|
15 |
B |
284 |
272 |
48.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7849.3 cm
-1
Scaled (by 0.9557) Zero Point Vibrational Energy (zpe) 7501.6 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Se |
1.968 |
|
|
|
2 |
O |
-0.736 |
|
|
|
3 |
O |
-0.736 |
|
|
|
4 |
O |
-0.526 |
|
|
|
5 |
O |
-0.526 |
|
|
|
6 |
H |
0.278 |
|
|
|
7 |
H |
0.278 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-2.873 |
2.873 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-36.500 |
-5.978 |
0.000 |
y |
-5.978 |
-44.287 |
0.000 |
z |
0.000 |
0.000 |
-42.018 |
|
Traceless |
| x | y | z |
x |
6.652 |
-5.978 |
0.000 |
y |
-5.978 |
-5.028 |
0.000 |
z |
0.000 |
0.000 |
-1.624 |
|
Polar |
3z2-r2 | -3.248 |
x2-y2 | 7.787 |
xy | -5.978 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.976 |
-0.264 |
0.000 |
y |
-0.264 |
6.557 |
0.000 |
z |
0.000 |
0.000 |
5.916 |
<r2> (average value of r
2) Å
2
<r2> |
122.051 |
(<r2>)1/2 |
11.048 |